CID 111926

68958-53-2

Structural Information

Molecular Formula
C20H25NO3
SMILES
CC(C)CCCCCC1=CC=C(C=C1)OC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C20H25NO3/c1-16(2)6-4-3-5-7-17-8-12-19(13-9-17)24-20-14-10-18(11-15-20)21(22)23/h8-16H,3-7H2,1-2H3
InChIKey
JGJYBIMETXRNKX-UHFFFAOYSA-N
Compound name
1-(6-methylheptyl)-4-(4-nitrophenoxy)benzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

327.18344 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.190716 182.2
[M+Na]+ 350.172658 186.0
[M-H]- 326.176164 188.0
[M+NH4]+ 345.217263 195.1
[M+K]+ 366.146598 178.2
[M+H-H2O]+ 310.180700 178.0
[M+HCOO]- 372.181641 204.7
[M+CH3COO]- 386.197291 206.6
[M+Na-2H]- 348.158106 185.1
[M]+ 327.18289142 183.7
[M]- 327.18398858 183.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.